2-(2-Chlorophenyl)-5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one hydro

Introduction

CAS No. :	131740-09-5	MDL No. :	MFCD26792554
Formula :	C21H21Cl2NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGMSNQNWOCSPIK-LWHGMNCYSA-N
M.W :	438.30	Pubchem ID :	9910986
Synonyms :	HMR-1275 Hydrochloride;L86-8275 Hydrochloride;L-868,275;HL 275;Flavopiridol (hydrochloride);DSP-2033;HMR-1275;Alvocidib;NSC 649890;Alvocidib Hydrochloride;Flavopiridol Hydrochloride	Chemical Name :	2-(2-Chlorophenyl)-5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	118.8
TPSA :	94.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00181 mg/ml ; 0.00000412 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.73
Solubility :	0.000815 mg/ml ; 0.00000186 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.00113 mg/ml ; 0.00000257 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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